The equilibrium geometry and hyperfime coupling constants of the cyclopentane cation have been calculated by the UHF method, within the ab initio MO LCAO SCF approximation. A non-planar carbon framework of Cs symmetry was found with one carbon atom out of the &me of the others. The geometry and the
AB initio cluster calculations of the equilibrium distance and geometry of oxygen on the Fe{001} surface
β Scribed by M.W. Ribarsky
- Publisher
- Elsevier Science
- Year
- 1981
- Tongue
- English
- Weight
- 264 KB
- Volume
- 38
- Category
- Article
- ISSN
- 0038-1098
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π SIMILAR VOLUMES
MO LCAO SW calcnlations have been performed to invcstigatc the molecular structure and vibrational spectrum of the bifluoridc ion in its normal and deuterated form. The potential energy for nuclear motions has been evaluated = 3 function of the molecular degrees of freedom. tnkhg only iincnr gcometr
The susceptibility and chemical shielding of CO were determined with regard to the experimental and optimized bond length using coupled Hxtree-Fock calculations with loge gaussian basis sets. The complex Ale/CO was invest&xtcd with respect to the eq:ilibrium geometry and the 13C, "0 and 27Al NMR che